First-principles study of electronic and optical properties of sulfur doped tin monoxide: A potential applicant for optoelectronic devices

Abstract

Recently, Tin Monoxide (SnO) has attained a considerable interest due to its striking electronic, optical, thermoelectric and gas sensing properties in various advanced technological applications. In this study, we focus on the first principles calculations to examine the structural, electronic and optical properties of the pristine, 1S, 2S, and 3S doped SnO. The plane-wave ultra-soft pseudopotential method is used under the GGA-PBE exchange-correlation energy with supercell approach. Bandgap reduces with the increase in the concentration of doping from 0.460 eV to 0.330 eV, 0.064 eV for 1S, 2S respectively and shows metallic behavior for 3S doped SnO. Formation and cohesive energies decrease in order of Sn15S1O16 < Sn14S2O16 < Sn13S3O16, which shows that the most suitable and favorable configuration is of Sn15S1O16. The static dielectric constant ε1(0) and refractive index n (0) are 7.71, 7.82, 8.48, 9.42 eV and 2.76, 2.80, 2.91, 3.07 respectively, which are showing increasing trends. The absorption spectrum and optical conductivity curves of S doping show a significant blueshift towards ultraviolet spectrum. The optical properties and bandgap narrowing effect suggest that the sulfur-doped SnO can be a promising new semiconductor in the field of optoelectronics.